[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate

C22H38O7 — CID 146677340

IUPAC[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19,21,23,25H,2-16H2,1H3
InChIKeyCYJPUZLKFAUFHF-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.23
Rot. Bonds17

About [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate

[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate (PubChem CID 146677340) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate.

Molecular Properties

Compound Name[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
PubChem CID146677340
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19,21,23,25H,2-16H2,1H3
InChIKeyCYJPUZLKFAUFHF-UHFFFAOYSA-N
XLogP3.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
CID 54516652
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 140639196
4-hydroxy-5-(1-hydroxypropyl)oxolane-2,3-dione
CID 91235540
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
CID 66872055
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate?
The IUPAC name of [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate (CID 146677340) is [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate.
What is the SMILES notation for [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate?
The canonical SMILES for [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O.
What is the InChIKey of [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate?
The InChIKey is CYJPUZLKFAUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19,21,23,25H,2-16H2,1H3.
What are the key properties of [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate?
[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate has a molecular weight of 414.54 g/mol, XLogP of 3.23, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate is sourced from PubChem (CID 146677340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).